N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide

C21H25N3OS — CID 45355523

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide
SMILESCc1ccc(NC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-13-9-10-18(14(2)11-13)23-15(3)20(25)24-21-17(12-22)16-7-5-4-6-8-19(16)26-21/h9-11,15,23H,4-8H2,1-3H3,(H,24,25)
InChIKeyYBSDUCXQFKNWLA-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.94
Rot. Bonds4

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide (PubChem CID 45355523) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide
PubChem CID45355523
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide
SMILESCc1ccc(NC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-13-9-10-18(14(2)11-13)23-15(3)20(25)24-21-17(12-22)16-7-5-4-6-8-19(16)26-21/h9-11,15,23H,4-8H2,1-3H3,(H,24,25)
InChIKeyYBSDUCXQFKNWLA-UHFFFAOYSA-N
XLogP4.94
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
CID 18126694
N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 18224840
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1038500
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
2-[[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41042253
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 55459760
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629877
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383050

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide (CID 45355523) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide is Cc1ccc(NC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)c1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide?
The InChIKey is YBSDUCXQFKNWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-13-9-10-18(14(2)11-13)23-15(3)20(25)24-21-17(12-22)16-7-5-4-6-8-19(16)26-21/h9-11,15,23H,4-8H2,1-3H3,(H,24,25).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide has a molecular weight of 367.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide is sourced from PubChem (CID 45355523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).